Methyl 2-bromopyrimidine-4-carboxylate
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Basic information
- CAS
1209459-78-8- Standard SMILES
COC(=O)c1ccnc(Br)n1- InChIKey
OAKFMNMNMOCFFO-UHFFFAOYSA-N- Molecular formula
- C6H5BrN2O2
- Average molar mass
- 217.02 g/mol
- Monoisotopic mass
- 215.95344
Names & identifiers
- Preferred name
- Methyl 2-bromopyrimidine-4-carboxylate
- IUPAC
- methyl 2-bromopyrimidine-4-carboxylate
- English name
- Methyl 2-broMopyriMidine-4-carboxylate
- Molecular formula
- C6H5BrN2O2
- Molecular weight
- 217.02
Names & synonyms
Methyl 2-bromopyrimidine-4-carboxylate1209459-78-8DTXSID20743922RefChem:354146DTXCID60694666971-437-0MFCD14702814Methyl2-bromopyrimidine-4-carboxylatebromopyrimidine-SCHEMBL15500861AKOS016007481MB14325
Show more names
bromopyrimidine-Methyl 2-bromo-4-pyrimidinecarboxylate
Methyl 2-bromo-4-pyrimidinecarboxylateDS-16921SY242088DB-334778CS-00390142-Bromo-4-pyrimidinecarboxylic acid methyl esterF2340764-Pyrimidinecarboxylic acid, 2-bromo-, methyl ester
Database identifiers
- CAS
1209459-78-8- PubChem CID
- 70701151
- DTXSID
DTXSID20743922- EC Number
- 971-437-0
Properties
Computed structural propertiesFilling in
- XLogP
- 1.4
- Topological polar surface area
- 52.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 154
Physicochemical properties
- Boiling point
- 327.4 · 327.4±34.0 °C(Predicted)
- Density
- 1.669 · 1.669±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- pka
- -3.91 · -3.91±0.20(Predicted)
- Appearance
- White to off-white Solid
- InChI
- InChI=1S/C6H5BrN2O2/c1-11-5(10)4-2-3-8-6(7)9-4/h2-3H,1H3
- InChIKey
- OAKFMNMNMOCFFO-UHFFFAOYSA-N
- SMILES
- C1(Br)=NC=CC(C(OC)=O)=N1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesMethyl 2-bromopyrimidine-4-carboxylate is an organic heterocyclic compound containing two functional groups: an ester group and a bromine atom as a substituent. It can be used as a pharmaceutical intermediate in the preparation of active substances such as SOS1 inhibitors, KIF18A inhibitors and pain-inducing agonists.
Related reactions
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Compound notes
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